7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

C15H11BrN2O2S — CID 177325664

IUPAC7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c2cc(Br)ccc2c1=O
InChIInChI=1S/C15H11BrN2O2S/c1-20-13-5-3-2-4-12(13)18-14(19)10-7-6-9(16)8-11(10)17-15(18)21/h2-8H,1H3,(H,17,21)
InChIKeyWCDQAUDJHFMDDO-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.82
Rot. Bonds2

About 7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 177325664) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is 7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID177325664
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1-n1c(=S)[nH]c2cc(Br)ccc2c1=O
InChIInChI=1S/C15H11BrN2O2S/c1-20-13-5-3-2-4-12(13)18-14(19)10-7-6-9(16)8-11(10)17-15(18)21/h2-8H,1H3,(H,17,21)
InChIKeyWCDQAUDJHFMDDO-UHFFFAOYSA-N
XLogP3.82
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 87203073
7-bromo-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325807
5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 87203020
7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane
CID 177325819
3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 3439773
6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione
CID 43660467
6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
CID 786570
3-(2,3-dimethylphenyl)-N-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31775957
6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione
CID 103415519
6-hydroxy-3-(2-methoxyphenyl)-1H-quinazoline-2,4-dione
CID 117261398
6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306026
7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588976

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 177325664) is 7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one is COc1ccccc1-n1c(=S)[nH]c2cc(Br)ccc2c1=O.
What is the InChIKey of 7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is WCDQAUDJHFMDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c1-20-13-5-3-2-4-12(13)18-14(19)10-7-6-9(16)8-11(10)17-15(18)21/h2-8H,1H3,(H,17,21).
What are the key properties of 7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 363.24 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 177325664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).